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Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples
Chemical shift tensors in [Formula: see text] C solid-state NMR provide valuable localized information on the chemical bonding environment in organic matter, and deviations from isotropic static-limit powder line shapes sensitively encode dynamic-averaging or orientation effects. Studies in [Formula...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Copernicus GmbH
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10539843/ https://www.ncbi.nlm.nih.gov/pubmed/37905222 http://dx.doi.org/10.5194/mr-2-589-2021 |
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author | Hempel, Günter Sotta, Paul Long, Didier R. Saalwächter, Kay |
author_facet | Hempel, Günter Sotta, Paul Long, Didier R. Saalwächter, Kay |
author_sort | Hempel, Günter |
collection | PubMed |
description | Chemical shift tensors in [Formula: see text] C solid-state NMR provide valuable localized information on the chemical bonding environment in organic matter, and deviations from isotropic static-limit powder line shapes sensitively encode dynamic-averaging or orientation effects. Studies in [Formula: see text] C natural abundance require magic-angle spinning (MAS), where the analysis must thus focus on spinning sidebands. We propose an alternative fitting procedure for spinning sidebands based upon a polynomial expansion that is more efficient than the common numerical solution of the powder average. The approach plays out its advantages in the determination of CST (chemical-shift tensor) principal values from spinning-sideband intensities and order parameters in non-isotropic samples, which is here illustrated with the example of stretched glassy polycarbonate. |
format | Online Article Text |
id | pubmed-10539843 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Copernicus GmbH |
record_format | MEDLINE/PubMed |
spelling | pubmed-105398432023-10-30 Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples Hempel, Günter Sotta, Paul Long, Didier R. Saalwächter, Kay Magn Reson (Gott) Research Article Chemical shift tensors in [Formula: see text] C solid-state NMR provide valuable localized information on the chemical bonding environment in organic matter, and deviations from isotropic static-limit powder line shapes sensitively encode dynamic-averaging or orientation effects. Studies in [Formula: see text] C natural abundance require magic-angle spinning (MAS), where the analysis must thus focus on spinning sidebands. We propose an alternative fitting procedure for spinning sidebands based upon a polynomial expansion that is more efficient than the common numerical solution of the powder average. The approach plays out its advantages in the determination of CST (chemical-shift tensor) principal values from spinning-sideband intensities and order parameters in non-isotropic samples, which is here illustrated with the example of stretched glassy polycarbonate. Copernicus GmbH 2021-08-04 /pmc/articles/PMC10539843/ /pubmed/37905222 http://dx.doi.org/10.5194/mr-2-589-2021 Text en Copyright: © 2021 Günter Hempel et al. https://creativecommons.org/licenses/by/4.0/This work is licensed under the Creative Commons Attribution 4.0 International License. To view a copy of this licence, visit https://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Research Article Hempel, Günter Sotta, Paul Long, Didier R. Saalwächter, Kay Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples |
title | Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples |
title_full | Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples |
title_fullStr | Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples |
title_full_unstemmed | Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples |
title_short | Efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples |
title_sort | efficient polynomial analysis of magic-angle spinning sidebands and application to order parameter determination in anisotropic samples |
topic | Research Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10539843/ https://www.ncbi.nlm.nih.gov/pubmed/37905222 http://dx.doi.org/10.5194/mr-2-589-2021 |
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